3-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile

C15H16N2S — CID 104930148

IUPAC3-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CN[C@H](C)c1cccs1
InChIInChI=1S/C15H16N2S/c1-11-8-13(9-16)5-6-14(11)10-17-12(2)15-4-3-7-18-15/h3-8,12,17H,10H2,1-2H3/t12-/m1/s1
InChIKeyRGSHIJIURHUJRA-GFCCVEGCSA-N
MW256.37 g/mol
LogP3.78
Rot. Bonds4

About 3-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile

3-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile (PubChem CID 104930148) has the molecular formula C15H16N2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile
PubChem CID104930148
Molecular FormulaC15H16N2S
Molecular Weight256.37 g/mol
Exact Mass256.10
IUPAC Name3-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CN[C@H](C)c1cccs1
InChIInChI=1S/C15H16N2S/c1-11-8-13(9-16)5-6-14(11)10-17-12(2)15-4-3-7-18-15/h3-8,12,17H,10H2,1-2H3/t12-/m1/s1
InChIKeyRGSHIJIURHUJRA-GFCCVEGCSA-N
XLogP3.78
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[(1-thiophen-2-ylethylamino)methyl]benzonitrile
CID 102664075
3-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile
CID 28683484
2-[(1-thiophen-2-ylethylamino)methyl]benzonitrile
CID 43401659
3-methyl-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile
CID 104930155
4-[(but-3-yn-2-ylamino)methyl]-3-methylbenzonitrile
CID 114480876
4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile
CID 114479854
4-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-3-methylbenzonitrile
CID 104930100
(1R)-N-[(5-fluoro-2-methylphenyl)methyl]-1-thiophen-2-ylethanamine
CID 105371284
3-methyl-4-[(4-phenylbutan-2-ylamino)methyl]benzonitrile
CID 114480136
2-methyl-6-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]phenol
CID 103940711
2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]phenol
CID 28683494
3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzonitrile
CID 102664299

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile (CID 104930148) is 3-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile is Cc1cc(C#N)ccc1CN[C@H](C)c1cccs1.
What is the InChIKey of 3-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile?
The InChIKey is RGSHIJIURHUJRA-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H16N2S/c1-11-8-13(9-16)5-6-14(11)10-17-12(2)15-4-3-7-18-15/h3-8,12,17H,10H2,1-2H3/t12-/m1/s1.
What are the key properties of 3-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile?
3-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile has a molecular weight of 256.37 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 104930148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).